Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50262
Common Name:	3,5-dichlorocatechol
Systematic Name:	3,5-dichlorobenzene-1,2-diol
RefMet Name:	3,5-Dichlorocatechol
Synonyms:	3,5-dichlorocatechol [PubChem Synonyms]
Exact Mass:	177.9588 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H4Cl2O2
InChIKey:	XSXYVLIPQMXCBV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	4-chlorocatechols [C0002697]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c(cc(c(c1Cl)O)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26173
CHEBI ID:	15788
BMRB ID:	bmse000336
MetaCyc ID:	35-DICHLOROCATECHOL
NP-MRD ID(NMR):	NP0002703
Plant Metabolite Hub(Pmhub):	MS000017721

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y